68678774 -OEChem-04242400193D 57 60 0 0 0 0 0 0 0999 V2000 -9.4372 0.4394 1.2050 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2681 0.3340 -1.2532 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4963 2.4509 -0.8957 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9484 -0.0930 -0.0695 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8687 0.3090 0.5654 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1433 -2.7539 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3493 -1.9855 0.5918 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4434 0.5016 0.0304 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6818 -0.8120 -0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0857 -1.0160 -0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0185 0.6308 1.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5780 0.1336 -0.6522 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3950 -0.2447 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3532 1.3625 1.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2489 -0.5929 -0.8079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9768 0.1080 -0.8526 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0954 1.1687 -0.6754 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6321 -0.4064 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5505 -1.2035 -0.6231 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7511 -1.4861 -0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2110 0.9151 -0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9237 -0.7283 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2654 0.3558 0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4208 -2.9348 0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0134 1.2195 1.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9049 -0.4593 -0.5011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4726 3.4779 -0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4009 1.2678 1.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2925 -0.4107 -0.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0405 0.4527 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4081 -1.3166 0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7706 -1.5982 -0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0298 -1.7886 0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0748 -1.5139 -1.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2156 1.3702 1.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9227 -0.0690 2.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8489 0.5985 -1.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4372 0.9624 0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2411 -0.9387 -0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5296 0.4762 -0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4529 2.1386 0.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4321 1.8516 2.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3425 -1.3967 -1.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9919 -1.0224 0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2149 -2.0492 -0.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9289 1.7143 -0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4916 1.0879 1.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7306 -3.9584 0.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5279 1.8599 1.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3436 -1.1298 -1.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0196 4.4317 -0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3112 3.3882 -1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7998 3.5221 0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9728 1.9448 1.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7791 -1.0484 -1.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9865 1.1268 0.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9077 -0.0898 -0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 27 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 5 47 1 0 0 0 0 6 20 1 0 0 0 0 6 24 2 0 0 0 0 7 22 2 0 0 0 0 7 24 1 0 0 0 0 8 30 1 0 0 0 0 8 56 1 0 0 0 0 8 57 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 20 2 0 0 0 0 19 45 1 0 0 0 0 21 46 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 48 1 0 0 0 0 25 28 1 0 0 0 0 25 49 1 0 0 0 0 26 29 2 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 30 2 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 M END > 68678774 > 1 > 6 70 25 75 33 49 26 31 71 53 30 99 59 17 89 73 80 90 56 48 66 97 57 92 79 87 84 34 62 94 37 40 12 98 18 78 76 85 54 86 72 96 41 77 46 100 88 74 28 58 67 11 68 65 43 20 24 83 13 35 15 22 60 91 5 16 63 95 61 47 3 64 36 44 55 45 29 10 93 51 32 1 50 69 82 2 4 81 14 52 42 38 19 39 9 27 23 7 21 8 > 38 1 -0.56 10 0.27 11 0.27 13 0.28 14 0.28 15 0.28 16 0.08 17 0.08 19 -0.15 2 -0.36 20 0.31 21 -0.15 22 0.41 23 0.1 24 0.47 25 -0.15 26 -0.15 27 0.28 28 -0.15 29 -0.15 3 -0.36 30 0.1 4 -0.81 45 0.15 46 0.15 47 0.4 48 0.15 49 0.15 5 -0.6 50 0.15 54 0.15 55 0.15 56 0.4 57 0.4 6 -0.62 7 -0.62 8 -0.9 9 0.27 > 9.2 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 8 cation 1 8 donor 3 5 7 22 cation 3 6 7 24 cation 6 1 4 10 11 13 14 rings 6 16 17 18 19 20 21 rings 6 23 25 26 28 29 30 rings 6 6 7 18 20 22 24 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0417F47600000006 > 118.1671 > 66.149 > 10 15 18113332011904605603 10050765 1 18048311155066672910 10162869 55 18337102463413149823 10165383 225 18341891909935079450 10190108 129 18410009931629279332 106641 1 17603585239912501263 10670039 82 14045750301030770067 10674148 151 17203604900783269250 10904742 90 17918274255586280607 12741549 16 17022899052114205685 13383668 251 18264759030184236997 13540713 4 17898841353637264335 13617811 41 18259993665359086236 14251764 18 18412544306606217999 14251764 46 18410855468718115874 14849402 71 18341331197338431137 15131766 46 14546451536889140256 15183329 4 11815901171050609775 15301273 46 18343022185611769167 15347591 1 17971746675339929830 15461852 350 16343975932758058149 15690457 1 12468355760481848456 15840311 113 17988641938606445977 15849732 13 18202563999169461677 18335252 98 17530679888493022410 20505436 4 17846491535071016303 21521721 280 18341326777790040714 22149856 69 18262803960627972869 22224240 67 18335699459772503995 23576562 1 11887086886785121785 24771293 8 18198892785864041092 3178227 256 18261110794209460468 4093350 32 17704075070990142006 5028188 123 17917711365898980102 5104073 3 18117267065103948761 5283156 175 12612752406950754935 5758199 1 18412543219399568203 59682541 35 17967250914064888817 9689198 14 17704071811046257555 9962374 69 17822853204084878423 > 574.87 29.98 2.35 1.08 32.1 0.24 -0.13 5.43 -9.56 -1.28 0.12 0.59 0.34 -0.42 > 1233.019 > 315.8 > 2 5 10 $$$$